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Geometry for CF3CHF2 (pentafluoroethane) 1A' CS

1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1185 -0.6004 0.0000   0.0220 0.1164 -0.6004
C2 -0.5930 0.7512 0.0000   -0.1102 -0.5826 0.7512
F3 1.4156 -0.4640 0.0000   0.2632 1.3909 -0.4640
F4 -0.2286 -1.2866 1.0605   0.9995 -0.4218 -1.2866
F5 -0.2286 -1.2866 -1.0605   -1.0845 -0.0275 -1.2866
F6 -0.2286 1.4338 -1.0741   -1.0978 -0.0249 1.4338
F7 -0.2286 1.4338 1.0741   1.0128 -0.4243 1.4338
H8 -1.6637 0.6214 0.0000   -0.3093 -1.6347 0.6214
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5274 1.3043 1.3100 1.3100 2.3264 2.3264 2.1608
C2 1.5274 2.3476 2.3260 2.3260 1.3238 1.3238 1.0786
F3 1.3043 2.3476 2.1224 2.1224 2.7311 2.7311 3.2651
F4 1.3100 2.3260 2.1224 2.1209 3.4579 2.7205 2.6124
F5 1.3100 2.3260 2.1224 2.1209 2.7205 3.4579 2.6124
F6 2.3264 1.3238 2.7311 3.4579 2.7205 2.1481 1.9681
F7 2.3264 1.3238 2.7311 2.7205 3.4579 2.1481 1.9681
H8 2.1608 1.0786 3.2651 2.6124 2.6124 1.9681 1.9681
Maximum atom distance is 3.4579Å between atoms F4 and F6.
picture of pentafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.153 C1 C2 F7 109.153
C2 C1 F3 111.761 C2 C1 F4 109.885
C2 C1 F5 109.885 F3 C1 F4 108.560
F3 C1 F5 108.560 F4 C1 F5 108.102
F6 C2 F7 108.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.850 F6 C2 H8 109.592
F7 C2 H8 109.592

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.